[(2S,3R,4S,5S,6R)-2-[[(3R,8R,9R,10S,13S,14R,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate

C29H44O6 — CID 162899481

IUPAC[(2S,3R,4S,5S,6R)-2-[[(3R,8R,9R,10S,13S,14R,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
SMILESC=C[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O[C@H]5O[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@H]5O)CC[C@@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C29H44O6/c1-6-18-8-10-22-21-9-7-19-15-20(11-13-29(19,5)23(21)12-14-28(18,22)4)35-27-25(32)26(34-17(3)30)24(31)16(2)33-27/h6-7,16,18,20-27,31-32H,1,8-15H2,2-5H3/t16-,18-,20-,21-,22-,23-,24+,25-,26+,27-,28+,29-/m1/s1
InChIKeyCLTGDTVOPJESPX-VCFXNJOWSA-N
MW488.67 g/mol
LogP4.53
Rot. Bonds4

About [(2S,3R,4S,5S,6R)-2-[[(3R,8R,9R,10S,13S,14R,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate

[(2S,3R,4S,5S,6R)-2-[[(3R,8R,9R,10S,13S,14R,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate (PubChem CID 162899481) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2-[[(3R,8R,9R,10S,13S,14R,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-2-[[(3R,8R,9R,10S,13S,14R,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
PubChem CID162899481
Molecular FormulaC29H44O6
Molecular Weight488.67 g/mol
Exact Mass488.31
IUPAC Name[(2S,3R,4S,5S,6R)-2-[[(3R,8R,9R,10S,13S,14R,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
SMILESC=C[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O[C@H]5O[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@H]5O)CC[C@@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C29H44O6/c1-6-18-8-10-22-21-9-7-19-15-20(11-13-29(19,5)23(21)12-14-28(18,22)4)35-27-25(32)26(34-17(3)30)24(31)16(2)33-27/h6-7,16,18,20-27,31-32H,1,8-15H2,2-5H3/t16-,18-,20-,21-,22-,23-,24+,25-,26+,27-,28+,29-/m1/s1
InChIKeyCLTGDTVOPJESPX-VCFXNJOWSA-N
XLogP4.53
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5S,6R)-2-[[(3R,8R,9R,10S,13S,14R,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate with MolForge

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Related Compounds

[(1S,2R,3R,4R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2,3-dihydroxy-4-methylcyclohexyl] acetate
CID 162857227
[(2S,3S,4S,5S,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 11591262
[(8S,12R,15S)-8,12-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadec-17-en-15-yl] acetate
CID 143189896
[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14320349
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
[(10R,13S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154522879
6-[(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 4215528
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
[(3R,4R,6S)-3,4-diacetyloxy-6-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxyoxan-2-yl]methyl acetate
CID 140862383
[(3R,8S,9S,10R,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11875230
[(8R,9R,10R,13S,14S)-17-cyclopropyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67896756
[6-[(17-ethenyl-10-formyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 73007790

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-2-[[(3R,8R,9R,10S,13S,14R,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6R)-2-[[(3R,8R,9R,10S,13S,14R,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate (CID 162899481) is [(2S,3R,4S,5S,6R)-2-[[(3R,8R,9R,10S,13S,14R,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-2-[[(3R,8R,9R,10S,13S,14R,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-2-[[(3R,8R,9R,10S,13S,14R,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate is C=C[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O[C@H]5O[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@H]5O)CC[C@@]4(C)[C@@H]3CC[C@@]12C.
What is the InChIKey of [(2S,3R,4S,5S,6R)-2-[[(3R,8R,9R,10S,13S,14R,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate?
The InChIKey is CLTGDTVOPJESPX-VCFXNJOWSA-N. The full InChI is InChI=1S/C29H44O6/c1-6-18-8-10-22-21-9-7-19-15-20(11-13-29(19,5)23(21)12-14-28(18,22)4)35-27-25(32)26(34-17(3)30)24(31)16(2)33-27/h6-7,16,18,20-27,31-32H,1,8-15H2,2-5H3/t16-,18-,20-,21-,22-,23-,24+,25-,26+,27-,28+,29-/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-2-[[(3R,8R,9R,10S,13S,14R,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate?
[(2S,3R,4S,5S,6R)-2-[[(3R,8R,9R,10S,13S,14R,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate has a molecular weight of 488.67 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-2-[[(3R,8R,9R,10S,13S,14R,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate is sourced from PubChem (CID 162899481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).